(3R,5S)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide

• ChemBase编号: 753579
• 分子式: C26H35FN2O4
• 平均质量: 458.5655032
• 单一同位素质量: 458.25808583
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H35FN2O4/c1-4-5-11-28-26(30)21-12-20(18-33-23-8-6-7-22(27)14-23)16-29(17-21)15-19-9-10-24(31-2)25(13-19)32-3/h6-10,13-14,20-21H,4-5,11-12,15-18H2,1-3H3,(H,28,30)/t20-,21+/m0/s1
• InChIKey: DFSRVHNPJAEQOO-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-butyl-1-(3,4-dimethoxybenzyl)-5-[(3-fluorophenoxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.77646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2220334
• LogD (pH = 7.4): 2.9867947
• Log P: 4.015655
• 摩尔折射率: 127.1253 cm^3
• 极化性: 49.397274 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.17
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7